TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 2.625 | 3.619 eV |
| ▸ | S2 | A2 | 0.000 | 4.086 eV |
| ▸ | S3 | A1 | 0.026 | 4.308 eV |
| ▸ | S4 | B2 | 0.005 | 4.412 eV |
| ▸ | S5 | A1 | 0.399 | 4.547 eV |
| ▸ | S6 | B2 | 0.006 | 4.587 eV |
| ▸ | S7 | B1 | 0.000 | 4.597 eV |
| ▸ | S8 | B2 | 0.001 | 4.781 eV |
| ▸ | S9 | B2 | 0.029 | 4.942 eV |
| ▸ | S10 | A1 | 0.047 | 5.022 eV |
| ▸ | S11 | B2 | 0.006 | 5.071 eV |
| ▸ | S12 | A1 | 0.003 | 5.409 eV |
| ▸ | S13 | B2 | 0.000 | 5.415 eV |
| ▸ | S14 | A1 | 0.054 | 5.484 eV |
| ▸ | S15 | B1 | 0.001 | 5.626 eV |
| ▸ | S16 | B2 | 0.002 | 5.628 eV |
| ▸ | S17 | A1 | 0.003 | 5.679 eV |
| ▸ | S18 | B2 | 0.000 | 5.891 eV |
| ▸ | S19 | B2 | 0.000 | 5.921 eV |
| ▸ | S20 | B2 | 0.003 | 6.134 eV |
| ▸ | S21 | A1 | 0.023 | 6.148 eV |
| ▸ | S22 | B2 | 0.015 | 6.172 eV |
| ▸ | S23 | B2 | 0.148 | 6.240 eV |
| ▸ | S24 | A1 | 0.063 | 6.249 eV |
| ▸ | S25 | B2 | 0.014 | 6.286 eV |
| ▸ | S26 | A1 | 0.007 | 6.359 eV |
| ▸ | S27 | B2 | 0.016 | 6.417 eV |
| ▸ | S28 | A1 | 1.498 | 6.453 eV |
| ▸ | S29 | B2 | 0.001 | 6.461 eV |
| ▸ | S30 | B1 | 0.001 | 6.495 eV |
| ▸ | S31 | A2 | 0.000 | 6.520 eV |
| ▸ | S32 | A1 | 1.008 | 6.535 eV |
| ▸ | S33 | A2 | 0.000 | 6.542 eV |
| ▸ | S34 | B2 | 0.003 | 6.609 eV |
| ▸ | S35 | B2 | 0.007 | 6.690 eV |
| ▸ | S36 | B2 | 0.192 | 6.721 eV |
| ▸ | S37 | A1 | 0.028 | 6.729 eV |
| ▸ | S38 | A1 | 0.000 | 6.761 eV |
| ▸ | S39 | B1 | 0.000 | 6.785 eV |
| ▸ | S40 | B2 | 0.027 | 6.796 eV |
| ▸ | S41 | A2 | 0.000 | 6.802 eV |
| ▸ | S42 | A1 | 0.007 | 6.802 eV |
| ▸ | S43 | B2 | 0.017 | 6.855 eV |
| ▸ | S44 | B2 | 0.005 | 6.954 eV |
| ▸ | S45 | A1 | 0.313 | 7.014 eV |
| ▸ | S46 | B1 | 0.001 | 7.020 eV |
| ▸ | S47 | B2 | 0.074 | 7.055 eV |
| ▸ | S48 | A2 | 0.000 | 7.076 eV |
| ▸ | S49 | A2 | 0.000 | 7.136 eV |
| ▸ | S50 | A1 | 0.027 | 7.144 eV |
| ▸ | S51 | B2 | 0.081 | 7.144 eV |
| ▸ | S52 | A1 | 0.032 | 7.189 eV |
| ▸ | S53 | B1 | 0.001 | 7.200 eV |
| ▸ | S54 | A1 | 0.157 | 7.203 eV |
| ▸ | S55 | B2 | 0.064 | 7.222 eV |
| ▸ | S56 | A1 | 0.023 | 7.249 eV |
| ▸ | S57 | B2 | 0.015 | 7.286 eV |
| ▸ | S58 | A1 | 0.031 | 7.317 eV |
| ▸ | S59 | A2 | 0.000 | 7.330 eV |
| ▸ | S60 | B1 | 0.001 | 7.335 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38526.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-29 13:41:09
Added 2026-08-29 14:10:06
Legacy ID None
System
Full Name 4-Amino-4'-nitropentaphenyl
Short Name ANPP
PubChem CID 85720884
Formula C30H22N2O2
Mass 442.5 u
Point Group C2v
Orientation yz
Aliases 4-[4-[4-[4-(4-Nitrophenyl)phenyl]phenyl]phenyl]aniline
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1084 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix